Basic information
- CAS
145861-59-2- Standard SMILES
O=[N+]([O-])c1ccc2nc(-c3cccnc3)[nH]c2c1- InChIKey
IIIXDDOCSBCSNQ-UHFFFAOYSA-N- Molecular formula
- C12H8N4O2
- Average molar mass
- 240.22 g/mol
- Monoisotopic mass
- 240.06472551
Names & identifiers
- Preferred name
- 6-Nitro-2-(pyridin-3-yl)-1H-benzimidazole
- IUPAC
- 6-nitro-2-pyridin-3-yl-1H-benzimidazole
- English name
- 5-Nitro-2-(3-pyridinyl)-1H-benzimidazole
- Molecular formula
- C12H8N4O2
- Molecular weight
- 240.22
Names & synonyms
145861-59-26-Nitro-2-(pyridin-3-yl)-1H-benzimidazoleDTXSID90347052RefChem:309172DTXCID202981245-Nitro-2-(3-pyridinyl)-1H-benzimidazole5-NITRO-2-(PYRIDIN-3-YL)-1H-BENZO[D]IMIDAZOLE6-nitro-2-pyridin-3-yl-1H-benzimidazole5-nitro-2-(pyridin-3-yl)-1H-1,3-benzodiazole5-nitro-2-(3-pyridyl)benzimidazole1H-Benzimidazole,6-nitro-2-(3-pyridinyl)-5-NITRO-2-(3-PYRIDINYL)BENZIMIDAZOLE
Show more names
CBI-BB ZERO/0005402-(3-PYRIDYL)-5-NITRO-1H-BENZIMIDAZOLE1H-BENZIMIDAZOLE,5-NITRO-2-(3-PYRIDINYL)6-nitro-2-(3-pyridinyl)-1H-benzimidazole5-Nitro-2-(pyridin-3-yl)-1H-benzimidazole1H-Benzimidazole, 6-nitro-2-(3-pyridinyl)-
5-Nitro-2-pyridin-3-yl-1H-benzoimidazoleMLS001212396CHEMBL159327SCHEMBL3333823IIIXDDOCSBCSNQ-UHFFFAOYSA-NHMS2843I22MFCD00434206SBB001543
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 320
Experimental & physicochemical properties
Solubility>36 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 242 · 242-244℃
- Boiling point
- 518.9 · 518.9±56.0 °C(Predicted)
- Density
- 1.451 · 1.451±0.06 g/cm3(Predicted)
- pka
- 8.48 · 8.48±0.10(Predicted)
- CAS DataBase Reference
- 145861 · 145861-59-2(CAS DataBase Reference)
Chemistry & industry
Suppliers4 total
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…